<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227256</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.9149"
                        y3="-2.1551"
                        z3="-1.5969"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.2439"
                        y3="-1.5814"
                        z3="-1.9098"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.0472"
                        y3="-0.5825"
                        z3="0.0118"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.3573"
                        y3="-1.6069"
                        z3="1.1759"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.0137"
                        y3="0.6356"
                        z3="-0.0068"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.3928"
                        y3="-0.0086"
                        z3="0.1314"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.2057"
                        y3="-1.4541"
                        z3="-1.2703"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3261"
                        y3="1.1785"
                        z3="-1.2187"/>
                  <atom elementType="C" id="a9" x3="1.8984" y3="0.1791" z3="1.3846"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4898"
                        y3="1.0854"
                        z3="1.1900"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.0621"
                        y3="0.2717"
                        z3="-1.0241"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7571"
                        y3="-2.1749"
                        z3="1.1831"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.1932"
                        y3="2.2709"
                        z3="-1.2356"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.1904"
                        y3="0.6939"
                        z3="1.4922"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.3570"
                        y3="2.1778"
                        z3="1.1730"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.3541"
                        y3="0.7863"
                        z3="-0.9164"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.7086"
                        y3="2.7705"
                        z3="-0.0398"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.9182"
                        y3="0.9974"
                        z3="0.3417"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.0314"
                        y3="-3.4837"
                        z3="1.1348"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.3696"
                        y3="-2.4309"
                        z3="1.1225"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.2257"
                        y3="-1.1781"
                        z3="2.1731"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.9107"
                        y3="0.8448"
                        z3="-2.1623"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.3648"
                        y3="-0.0070"
                        z3="2.3058"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.2197"
                        y3="0.6718"
                        z3="2.1527"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.6381"
                        y3="0.1669"
                        z3="-2.0162"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.5936"
                        y3="-1.4869"
                        z3="1.2609"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.4589"
                        y3="2.7394"
                        z3="-2.1787"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.6272"
                        y3="0.8668"
                        z3="2.4715"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.7532"
                        y3="2.5718"
                        z3="2.1044"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.9169"
                        y3="1.0340"
                        z3="-1.8118"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.3807"
                        y3="3.6236"
                        z3="-0.0525"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.9223"
                        y3="1.4025"
                        z3="0.4255"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.7737"
                        y3="-2.7205"
                        z3="-2.3859"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.0586"
                        y3="-3.8309"
                        z3="1.1574"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.2441"
                        y3="-4.2265"
                        z3="1.0704"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <formula concise="C17H16O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H16O2/c1-2-13-17(16(18)19,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h2-12,18H,1,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,17,18,13,15,14,16,8,10,9,11,4,5,6,7,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:35OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s5;s6;s5;s6;s4;s8;s9;s10;s11;s13s15;s14s16;s12;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14741.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000227256.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000227256</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">7 33 7 4 5 6 7 12 20 21 8 10 9 11 13 22 14 23 15 24 16 25 19 26 17 27 18 28 17 29 18 30 31 32 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.3615 0.9809 1.226 1.5814 1.5551 1.5548 1.5584 1.5107 1.1001 1.0934 1.3642 1.3643 1.3643 1.3644 1.3948 1.0836 1.3949 1.0807 1.3949 1.082 1.3949 1.084 1.3381 1.0859 1.3947 1.0861 1.3948 1.0861 1.3949 1.0861 1.3948 1.0862 1.0861 1.086 1.0845 1.0843</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">7 4 4 4 5 5 6 3 3 3 12 12 20 3 3 8 3 3 9 1 1 2 5 5 13 6 6 14 5 5 15 6 6 16 4 4 19 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 12 12 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">33 5 6 7 6 7 7 12 20 21 20 21 21 8 10 10 9 11 11 2 3 3 13 22 22 14 23 23 15 24 24 16 25 25 19 26 26 17 27 27 18 28 28 17 29 29 18 30 30 15 31 31 16 32 32 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">111.7923 113.2257 111.3531 102.9072 106.7037 111.4105 111.3422 115.3903 108.6575 113.1856 109.3216 104.7513 104.9799 117.6895 117.6875 124.6229 117.6894 117.7107 124.5999 121.2242 113.6778 124.984 117.6976 124.2787 117.965 117.7015 125.1906 117.0717 117.6757 124.5651 117.7354 117.6942 124.2877 117.9458 123.8853 118.4197 117.6704 119.9929 120.0303 119.9735 119.9978 120.0511 119.9489 120.0043 120.0279 119.9664 120.0044 120.0266 119.9649 120.0066 120.0008 119.9921 120.0021 119.9983 119.9989 120.4331 121.5566 118.0102</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">33 33 5 5 5 6 6 6 7 7 7 4 4 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 20 20 21 21 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 5 5 22 22 6 6 23 23 5 5 24 24 6 6 25 25 4 4 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">2 3 12 20 21 12 20 21 12 20 21 8 10 8 10 8 10 9 11 9 11 9 11 1 2 1 2 1 2 19 26 19 26 19 26 13 22 13 22 15 24 15 24 14 23 14 23 16 25 16 25 17 27 17 27 18 28 18 28 17 29 17 29 18 30 18 30 34 35 34 35 15 31 15 31 16 32 16 32 13 31 13 31 14 32 14 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">1.4302 177.733 57.1428 -179.7079 -63.5142 177.3808 -59.4699 56.7238 -63.2469 59.9024 176.0961 -147.1505 32.8185 89.9984 -90.0326 -31.7239 148.2451 -34.0147 145.9745 89.9992 -90.0116 -148.2354 31.7538 -84.5199 91.6211 153.8507 -30.0084 34.86 -148.9991 122.974 -58.8749 0.177 178.3281 -111.8821 66.269 179.987 -2.8644 0.0204 177.169 -179.9831 1.8394 -0.0164 -178.194 179.9952 -2.2635 0.0068 177.7482 -179.9866 3.1781 0.0018 -176.8335 -0.0113 179.334 -177.3438 2.0015 -0.0111 179.4586 -177.9382 1.5314 0.0034 -179.559 178.3078 -1.2545 -0.0061 -179.2721 177.0342 -2.2318 179.117 -1.0068 0.953 -179.1708 -0.0004 179.7574 -179.3461 0.4117 0.0071 179.7162 -179.4631 0.2461 0.0045 -179.7534 179.5671 -0.1907 0.0017 -179.7075 179.2682 -0.441</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">191</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9945 LenP2D= 32966.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 222 RedAO= T EigKep= 7.93D-04 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 28 out of a maximum of 191</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="99">0.00090 0.00375 0.00425 0.00518 0.01377 0.01596 0.01681 0.01896 0.02110 0.02133 0.02154 0.02154 0.02157 0.02160 0.02167 0.02171 0.02200 0.02237 0.02238 0.02275 0.02334 0.02377 0.02409 0.02450 0.02553 0.02911 0.02916 0.04286 0.04985 0.05336 0.06520 0.07500 0.08166 0.09568 0.12913 0.14882 0.15584 0.15710 0.15921 0.15976 0.15990 0.15998 0.16000 0.16005 0.16011 0.16029 0.16051 0.16107 0.16266 0.17371 0.17926 0.20970 0.21704 0.21914 0.21986 0.22000 0.22027 0.22113 0.23627 0.24073 0.24623 0.26131 0.29826 0.30250 0.31584 0.32198 0.33744 0.34056 0.34525 0.35100 0.35240 0.35260 0.35264 0.35269 0.35280 0.35321 0.35358 0.35449 0.35528 0.35853 0.36017 0.36912 0.39109 0.42509 0.42685 0.43976 0.44077 0.45526 0.46052 0.46489 0.46593 0.48858 0.50660 0.51119 0.51855 0.52853 0.53244 0.58342 0.92343</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.27723036D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00245482 0.00000382 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000234 0.00000065 0.00000065</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="181">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="181">2.65612 1.88165 2.35758 2.98733 2.93020 2.94498 2.92115 2.86669 2.08377 2.09234 2.68342 2.67676 2.68515 2.67676 2.66255 2.06865 2.66410 2.07130 2.67350 2.06804 2.67316 2.06621 2.56247 2.07723 2.67368 2.07056 2.67280 2.07084 2.66604 2.07111 2.66708 2.07105 2.07060 2.07043 2.07113 2.07349 1.89138 1.98251 1.88818 1.84100 1.88073 1.91416 1.95870 2.00022 1.87937 1.87681 1.91171 1.92642 1.86387 2.07693 2.14209 2.06157 2.05544 2.16345 2.06407 2.10473 1.94571 2.23156 2.11369 2.08751 2.08198 2.11330 2.09029 2.07919 2.11091 2.10792 2.06432 2.10691 2.10106 2.07510 2.16267 2.04358 2.07694 2.09931 2.08854 2.09534 2.09812 2.08853 2.09648 2.10050 2.08613 2.09655 2.10371 2.08485 2.09462 2.08035 2.10161 2.10121 2.08019 2.10135 2.10164 2.12156 2.12109 2.04054 -0.05228 3.04111 1.17513 -2.97638 -0.97358 -3.02087 -0.88920 1.11361 -0.92173 1.20994 -3.07043 -3.02775 0.19271 1.16401 -1.89871 -0.97283 2.24764 -1.14452 2.01988 1.00564 -2.11314 3.11480 -0.00399 -0.94448 2.14456 -3.08573 0.00330 1.10769 -2.08646 2.20499 -0.93399 0.09098 -3.04799 -1.95641 1.18780 -3.07470 0.06546 -0.00833 3.13183 3.06814 -0.06520 0.00477 -3.12857 -3.13189 -0.02104 -0.01178 3.09907 3.12160 -0.03726 0.00292 3.12724 0.00561 -3.13807 -3.13456 0.00495 0.01110 3.14124 -3.09994 0.03020 0.00154 -3.14127 3.13508 -0.00773 0.00666 -3.13843 -3.11791 0.02018 3.12641 -0.01508 -0.01785 3.12384 0.00088 3.13964 -3.13862 0.00014 -0.00132 3.13475 -3.13141 0.00466 -0.00440 3.14002 3.13842 -0.00034 -0.00746 3.13966 3.13765 0.00158</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="181">-0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="181">-0.00005 -0.00001 0.00000 -0.00005 0.00004 -0.00006 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00001 0.00036 -0.00018 -0.00006 0.00012 -0.00026 -0.00008 -0.00001 0.00014 0.00000 -0.00010 0.00006 0.00006 -0.00005 0.00000 0.00024 -0.00027 0.00001 0.00007 -0.00016 0.00009 -0.00001 0.00002 -0.00001 -0.00002 0.00009 -0.00007 0.00000 0.00003 -0.00003 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00007 0.00006 0.00000 -0.00006 0.00007 0.00018 0.00012 0.00026 -0.00004 -0.00009 0.00004 0.00040 0.00038 -0.00002 -0.00004 0.00027 0.00025 0.00329 0.00386 0.00348 0.00405 0.00342 0.00400 -0.00085 -0.00086 -0.00082 -0.00083 -0.00065 -0.00066 0.00020 0.00017 0.00027 0.00023 0.00025 0.00022 0.00000 0.00006 0.00002 0.00008 0.00000 0.00001 -0.00002 -0.00001 0.00058 0.00070 0.00003 0.00015 -0.00056 -0.00058 0.00001 -0.00002 -0.00001 0.00001 -0.00006 -0.00004 -0.00003 0.00003 -0.00015 -0.00010 0.00001 -0.00002 0.00000 -0.00003 -0.00005 -0.00006 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00007 -0.00005 0.00000 0.00000 0.00003 0.00003 0.00005 0.00003 0.00006 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="181">-0.00004 -0.00001 0.00002 -0.00005 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00004 0.00005 0.00003 0.00006 0.00006 0.00005 0.00006 0.00007 0.00006 -0.00001 -0.00008 -0.00001 -0.00007 -0.00003 -0.00010 -0.00010 -0.00008 -0.00010 -0.00007 -0.00009 -0.00007 0.00025 0.00032 0.00026 0.00033 0.00024 0.00030 0.00066 0.00063 0.00066 0.00064 0.00069 0.00067 -0.00006 -0.00009 0.00000 -0.00002 0.00008 0.00007 0.00001 0.00001 0.00002 0.00012 -0.00001 0.00009 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00003 0.00004 -0.00007 -0.00006 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00005 0.00002 0.00005 -0.00006 -0.00006 -0.00004 -0.00004 -0.00001 0.00001 0.00002 0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="181">-0.00009 -0.00002 0.00002 -0.00010 0.00002 -0.00008 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 0.00001 0.00035 -0.00018 -0.00004 0.00010 -0.00024 -0.00008 -0.00002 0.00018 0.00001 -0.00012 0.00004 0.00005 -0.00006 0.00002 0.00026 -0.00028 0.00001 0.00010 -0.00015 0.00005 -0.00002 0.00002 0.00000 -0.00002 0.00009 -0.00006 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00006 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00005 0.00010 0.00004 -0.00002 0.00011 0.00023 0.00018 0.00030 0.00003 -0.00002 0.00010 0.00039 0.00030 -0.00003 -0.00011 0.00024 0.00015 0.00318 0.00378 0.00339 0.00398 0.00333 0.00393 -0.00060 -0.00054 -0.00056 -0.00050 -0.00042 -0.00036 0.00086 0.00080 0.00093 0.00087 0.00095 0.00089 -0.00006 -0.00002 0.00002 0.00005 0.00008 0.00008 -0.00001 0.00000 0.00059 0.00081 0.00002 0.00024 -0.00060 -0.00063 0.00000 -0.00003 0.00000 -0.00002 -0.00004 -0.00006 -0.00001 0.00007 -0.00023 -0.00015 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 -0.00009 -0.00008 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00011 -0.00007 0.00002 0.00000 0.00004 0.00002 0.00005 0.00001 0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="181">2.65603 1.88163 2.35760 2.98723 2.93022 2.94490 2.92117 2.86669 2.08376 2.09233 2.68344 2.67675 2.68512 2.67678 2.66255 2.06864 2.66412 2.07128 2.67351 2.06804 2.67312 2.06624 2.56248 2.07723 2.67368 2.07056 2.67279 2.07084 2.66604 2.07111 2.66710 2.07105 2.07060 2.07043 2.07113 2.07350 1.89145 1.98253 1.88853 1.84081 1.88069 1.91426 1.95846 2.00014 1.87935 1.87699 1.91172 1.92630 1.86391 2.07698 2.14203 2.06158 2.05570 2.16317 2.06408 2.10483 1.94556 2.23162 2.11367 2.08753 2.08198 2.11328 2.09038 2.07913 2.11091 2.10794 2.06431 2.10693 2.10103 2.07510 2.16261 2.04360 2.07697 2.09932 2.08853 2.09533 2.09812 2.08853 2.09647 2.10050 2.08614 2.09655 2.10368 2.08488 2.09462 2.08036 2.10161 2.10121 2.08020 2.10136 2.10161 2.12157 2.12109 2.04053 -0.05223 3.04120 1.17516 -2.97640 -0.97347 -3.02064 -0.88901 1.11392 -0.92170 1.20992 -3.07034 -3.02737 0.19302 1.16398 -1.89882 -0.97259 2.24779 -1.14134 2.02366 1.00903 -2.10916 3.11813 -0.00006 -0.94507 2.14401 -3.08629 0.00280 1.10727 -2.08683 2.20584 -0.93319 0.09192 -3.04712 -1.95546 1.18869 -3.07476 0.06544 -0.00832 3.13188 3.06822 -0.06512 0.00476 -3.12858 -3.13130 -0.02024 -0.01175 3.09932 3.12100 -0.03789 0.00292 3.12721 0.00560 -3.13809 -3.13460 0.00489 0.01109 3.14131 -3.10017 0.03004 0.00153 -3.14130 3.13506 -0.00777 0.00663 -3.13843 -3.11792 0.02020 3.12632 -0.01517 -0.01788 3.12382 0.00086 3.13965 -3.13862 0.00016 -0.00135 3.13475 -3.13151 0.00459 -0.00438 3.14002 3.13846 -0.00033 -0.00741 3.13967 3.13767 0.00156</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000020 0.000004 0.011195 0.002455</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.811396e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">7 33 7 4 5 6 7 12 20 21 8 10 9 11 13 22 14 23 15 24 16 25 19 26 17 27 18 28 17 29 18 30 31 32 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4056 0.9957 1.2476 1.5808 1.5506 1.5584 1.5458 1.517 1.1027 1.1072 1.42 1.4165 1.4209 1.4165 1.409 1.0947 1.4098 1.0961 1.4148 1.0944 1.4146 1.0934 1.356 1.0992 1.4148 1.0957 1.4144 1.0958 1.4108 1.096 1.4114 1.096 1.0957 1.0956 1.096 1.0972</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">7 4 4 4 5 5 6 3 3 3 12 12 20 3 3 8 3 3 9 1 1 2 5 5 13 6 6 14 5 5 15 6 6 16 4 4 19 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 12 12 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">33 5 6 7 6 7 7 12 20 21 20 21 21 8 10 10 9 11 11 2 3 3 13 22 22 14 23 23 15 24 24 16 25 25 19 26 26 17 27 27 18 28 28 17 29 29 18 30 30 15 31 31 16 32 32 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">108.3678 113.5896 108.1847 105.4813 107.758 109.6732 112.2252 114.6041 107.6802 107.5331 109.5327 110.3755 106.7919 118.9994 122.7328 118.1191 117.7682 123.9567 118.2627 120.5922 111.4811 127.8592 121.1057 119.6056 119.2887 121.083 119.7649 119.129 120.9465 120.7751 118.2768 120.7168 120.3816 118.8944 123.9117 117.0883 118.9998 120.2816 119.6644 120.0539 120.2133 119.664 120.1194 120.3499 119.5266 120.1234 120.5338 119.453 120.0128 119.1955 120.4136 120.3906 119.1859 120.3984 120.415 121.5562 121.5294 116.9144</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">33 33 5 5 5 6 6 6 7 7 7 4 4 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 20 20 21 21 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 5 5 22 22 6 6 23 23 5 5 24 24 6 6 25 25 4 4 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">2 3 12 20 21 12 20 21 12 20 21 8 10 8 10 8 10 9 11 9 11 9 11 1 2 1 2 1 2 19 26 19 26 19 26 13 22 13 22 15 24 15 24 14 23 14 23 16 25 16 25 17 27 17 27 18 28 18 28 17 29 17 29 18 30 18 30 34 35 34 35 15 31 15 31 16 32 16 32 13 31 13 31 14 32 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">-2.9956 174.2426 67.3297 -170.5343 -55.7818 -173.0832 -50.9471 63.8054 -52.8113 69.3247 -175.9228 -173.4775 11.0417 66.6928 -108.7879 -55.7388 128.7805 -65.5761 115.7305 57.6192 -121.0742 178.4649 -0.2284 -54.1145 122.874 -176.7992 0.1893 63.4659 -119.5456 126.3363 -53.5135 5.213 -174.6369 -112.0941 68.056 -176.1675 3.7506 -0.4775 179.4406 175.7916 -3.7355 0.2732 -179.254 -179.4442 -1.2058 -0.6747 177.5638 178.8546 -2.1348 0.1673 179.1779 0.3212 -179.7982 -179.5972 0.2834 0.6359 179.9795 -177.6136 1.73 0.0881 -179.9817 179.6268 -0.4431 0.3817 -179.8185 -178.6434 1.1564 179.1301 -0.8643 -1.0228 178.9829 0.0503 179.888 -179.8299 0.0079 -0.0758 179.6077 -179.4164 0.2671 -0.2522 179.91 179.8181 -0.0197 -0.4275 179.889 179.7739</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.9149"
                                 y3="-2.1551"
                                 z3="-1.5969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.2439"
                                 y3="-1.5814"
                                 z3="-1.9098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.0472"
                                 y3="-0.5825"
                                 z3="0.0118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.3573"
                                 y3="-1.6069"
                                 z3="1.1759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.0137"
                                 y3="0.6356"
                                 z3="-0.0068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.3928"
                                 y3="-0.0086"
                                 z3="0.1314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.2057"
                                 y3="-1.4541"
                                 z3="-1.2703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.3261"
                                 y3="1.1785"
                                 z3="-1.2187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.8984" y3="0.1791" z3="1.3846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.4898"
                                 y3="1.0854"
                                 z3="1.1900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.0621"
                                 y3="0.2717"
                                 z3="-1.0241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.7571"
                                 y3="-2.1749"
                                 z3="1.1831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.1932"
                                 y3="2.2709"
                                 z3="-1.2356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.1904"
                                 y3="0.6939"
                                 z3="1.4922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.3570"
                                 y3="2.1778"
                                 z3="1.1730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.3541"
                                 y3="0.7863"
                                 z3="-0.9164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.7086"
                                 y3="2.7705"
                                 z3="-0.0398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.9182"
                                 y3="0.9974"
                                 z3="0.3417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.0314"
                                 y3="-3.4837"
                                 z3="1.1348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.3696"
                                 y3="-2.4309"
                                 z3="1.1225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.2257"
                                 y3="-1.1781"
                                 z3="2.1731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.9107"
                                 y3="0.8448"
                                 z3="-2.1623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.3648"
                                 y3="-0.0070"
                                 z3="2.3058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.2197"
                                 y3="0.6718"
                                 z3="2.1527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.6381"
                                 y3="0.1669"
                                 z3="-2.0162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.5936"
                                 y3="-1.4869"
                                 z3="1.2609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.4589"
                                 y3="2.7394"
                                 z3="-2.1787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.6272"
                                 y3="0.8668"
                                 z3="2.4715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.7532"
                                 y3="2.5718"
                                 z3="2.1044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.9169"
                                 y3="1.0340"
                                 z3="-1.8118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.3807"
                                 y3="3.6236"
                                 z3="-0.0525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.9223"
                                 y3="1.4025"
                                 z3="0.4255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.7737"
                                 y3="-2.7205"
                                 z3="-2.3859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.0586"
                                 y3="-3.8309"
                                 z3="1.1574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.2441"
                                 y3="-4.2265"
                                 z3="1.0704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C17H16O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16O2/c1-2-13-17(16(18)19,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h2-12,18H,1,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,17,18,13,15,14,16,8,10,9,11,4,5,6,7,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:35OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s5;s6;s5;s6;s4;s8;s9;s10;s11;s13s15;s14s16;s12;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.255539 0.000000 2.446758 2.474356 0.000000 3.099586 3.210647 1.581356 0.000000 3.746455 2.930783 1.555068 2.618864 0.000000 2.796940 3.686785 1.554756 2.590057 2.495062 0.000000 1.361548 1.225979 1.558393 2.455652 2.572186 2.570882 0.000000 4.034601 2.846300 2.500167 3.798833 1.364198 3.259508 2.861563 0.000000 3.912174 4.881238 2.499995 2.884707 3.259557 1.364321 3.760728 4.263024 0.000000 4.904104 4.096468 2.500228 2.920828 1.364303 3.259885 3.761788 2.416051 3.512712 0.000000 2.744727 3.892053 2.500379 3.771291 3.260041 1.364445 2.860405 3.512841 2.416031 4.263841 0.000000 3.855953 3.190869 2.613702 1.510667 3.141244 3.964946 2.990914 4.147252 4.352539 3.271246 5.044192 0.000000 5.420360 4.024417 3.781959 4.921706 2.361223 4.463654 4.222201 1.394807 5.289827 2.789931 4.706284 5.079905 0.000000 4.778832 6.034369 3.781909 4.240271 4.463727 2.361493 4.876352 5.289857 1.394941 4.706259 2.789817 5.727418 6.237866 0.000000 6.095219 4.987407 3.781907 4.280510 2.361094 4.463886 4.877346 2.789549 4.706167 1.394870 5.290455 4.393857 2.415958 5.751304 0.000000 3.881316 5.266351 3.782064 4.886677 4.464052 2.361451 4.220997 4.706323 2.789687 5.290534 1.394875 6.269049 5.751388 2.415924 6.238472 0.000000 6.309980 4.957951 4.281159 5.115483 2.726091 4.957236 5.062201 2.415694 5.474369 2.416080 5.474708 5.182453 1.394695 6.438749 1.394919 6.439084 0.000000 4.766155 6.194089 4.281275 5.075251 4.957418 2.726519 5.061121 5.474516 2.415957 5.474835 2.416021 6.555949 6.438858 1.394796 6.439141 1.394843 6.870510 0.000000 4.231790 3.675390 3.689870 2.515289 4.394041 4.980791 3.638264 5.269964 5.377902 4.601419 5.959918 1.338107 6.225785 6.696811 5.670984 7.172443 6.399477 7.490461 0.000000 2.787213 3.538344 2.196351 1.100096 3.548557 2.810116 2.647754 4.624325 3.036120 3.978227 3.844021 2.142910 5.851111 4.225869 5.355092 4.838877 6.154740 4.995543 2.621706 0.000000 4.058127 4.227228 2.248960 1.093433 2.943198 2.855838 3.454501 4.274196 2.641122 2.772700 4.190231 2.078195 5.233153 3.954459 4.099354 5.120434 5.162670 5.025807 3.107155 1.740014 0.000000 3.556950 2.461956 2.740352 4.178596 2.168076 3.360872 2.564689 1.083648 4.573259 3.410449 3.234422 4.585486 2.130103 5.495194 3.872066 4.443446 3.383160 5.441652 5.555425 4.812410 4.832912 0.000000 4.477478 5.201474 2.754520 2.608061 3.379100 2.174581 4.165220 4.590038 1.080727 3.253781 3.413522 3.963143 5.512686 2.118023 4.461881 3.869007 5.459756 3.374368 4.999286 2.875050 1.979590 5.085999 0.000000 5.158234 4.645579 2.744354 2.624947 2.169605 3.372500 4.155066 3.410924 3.248889 1.082040 4.585014 3.054934 3.871098 4.459342 2.126335 5.509277 3.380595 5.457449 4.354671 3.635097 2.100139 4.329507 2.676537 0.000000 2.467897 3.372506 2.741281 4.161429 3.359972 2.168677 2.565854 3.232000 3.410769 4.572430 1.083984 5.219859 4.440159 3.872497 5.493227 2.130228 5.438629 3.383531 6.059778 4.267212 4.778390 2.641453 4.334123 5.079535 0.000000 4.574176 3.447312 2.976969 2.241130 2.933965 4.399151 3.479959 3.854780 4.792590 2.800023 5.476262 1.085877 4.529227 6.185794 3.673382 6.729280 4.453145 7.029951 2.078264 3.113012 2.556251 4.470713 4.353257 2.709778 5.601939 0.000000 5.973035 4.496426 4.652914 5.878808 3.351377 5.265326 4.846395 2.154355 6.183713 3.875953 5.278455 5.995379 1.086060 7.040893 3.399952 6.260908 2.153651 7.074912 7.063215 6.755023 6.266750 2.446774 6.501856 4.956976 4.840410 5.450743 0.000000 5.748072 6.994075 4.653151 4.865595 5.266249 3.351856 5.837702 6.184651 2.154770 5.279557 3.875939 6.316850 7.042098 1.086148 6.262226 3.399843 7.076232 2.153552 7.261775 4.827689 4.372127 6.485763 2.430933 4.861286 4.958410 6.760459 7.884897 0.000000 7.035493 5.969997 4.653066 4.905505 3.351402 5.266926 5.838341 3.875680 5.280200 2.154459 6.185878 4.936818 3.399962 6.263200 1.086148 7.043604 2.153849 7.077671 6.174966 5.978546 4.522690 4.958030 4.862992 2.442121 6.484320 4.148495 4.296469 6.614476 0.000000 4.385036 5.786517 4.653244 5.845467 5.265697 3.351734 4.845585 5.278418 3.875844 6.184323 2.154497 7.173614 6.260611 3.399983 7.041245 1.086205 7.074791 2.153811 8.029591 5.761856 6.159054 4.844003 4.954950 6.498701 2.446747 7.627780 6.610131 4.296340 7.886171 0.000000 7.364151 5.925158 5.367274 6.165066 3.812207 6.001083 6.111195 3.399988 6.465194 3.400260 6.465548 6.146982 2.153991 7.358573 2.154101 7.358949 1.086121 7.766998 7.331030 7.218195 6.161464 4.274797 6.423598 4.271528 6.402597 5.334956 2.480373 7.942366 2.480374 7.940789 0.000000 5.727641 7.237355 5.367244 6.123215 6.000926 3.812488 6.110015 6.464988 3.400081 6.465295 3.400117 7.614863 7.358241 2.153936 7.358536 2.153985 7.766503 1.085977 8.528306 5.992315 6.017932 6.405593 4.263569 6.421939 4.274877 8.095386 7.940483 2.479995 7.943505 2.480349 8.608227 0.000000 0.980885 2.365360 3.315703 3.899447 4.485345 3.751598 1.951296 4.579707 4.887668 5.691693 3.530968 4.409126 5.919439 5.704229 6.816186 4.595165 6.912429 5.581260 4.565785 3.543450 4.915514 3.949502 5.452021 6.006682 3.036601 5.114648 6.348476 6.678736 7.785259 4.930068 7.934192 6.489529 0.000000 5.116950 4.214392 4.575263 3.499077 5.048425 5.956309 4.436434 5.808743 6.379935 5.160640 6.914610 2.106395 6.611152 7.722429 6.049542 8.169572 6.718204 8.523707 1.084527 3.703211 4.011772 6.123402 5.958817 4.964522 6.936363 2.391918 7.393108 8.276181 6.479556 9.007830 7.558914 9.571777 5.336149 0.000000 4.008300 3.984739 3.978937 2.767643 4.985325 5.062178 3.774037 5.870326 5.420640 5.318924 5.962524 2.117766 6.959500 6.637247 6.501087 7.086535 7.234315 7.380344 1.084316 2.414730 3.397915 6.023254 5.112412 5.016504 6.093943 3.059877 7.781783 7.185705 7.040129 7.913018 8.212797 8.374128 4.276162 1.859161 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4613179 0.3544485 0.2817178</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.90941 -9.90817 -9.89977 -9.89942 -9.89884 -9.89834 -9.89784 -9.89726 -9.89715 -9.89712 -9.89685 -9.89669 -9.89408 -9.88388 -1.03717 -0.94744 -0.80618 -0.78725 -0.74806 -0.70645 -0.68524 -0.68104 -0.67803 -0.65159 -0.61357 -0.57495 -0.55447 -0.54703 -0.54149 -0.51902 -0.49861 -0.48201 -0.46813 -0.43855 -0.41807 -0.41741 -0.41558 -0.40696 -0.40378 -0.40177 -0.38764 -0.38675 -0.37684 -0.37419 -0.36312 -0.35300 -0.33594 -0.33139 -0.32512 -0.32043 -0.30739 -0.30671 -0.30423 -0.30031 -0.28172 -0.27514 -0.24020 -0.23092 -0.23000 -0.22371 -0.22042 -0.20951</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="222">1.13228 0.85941 0.94951 0.87648 1.18600 1.14859 1.14426 0.37797 0.36416 0.35720 1.13248 0.85916 0.97386 0.85050 1.11473 1.14986 1.13294 0.26644 0.38422 0.32769 1.17435 0.81367 0.71548 0.68876 0.89249 0.85442 0.83806 -0.02914 0.00027 0.05307 1.17425 0.81408 0.72373 0.70361 0.89658 0.90409 0.88146 0.12452 0.21343 0.17558 1.17431 0.81372 0.75392 0.36085 0.82258 0.85305 0.95280 0.04378 0.01735 -0.27337 1.17431 0.81370 0.75366 0.36278 0.86896 0.80731 0.95193 -0.11732 0.18244 -0.27702 1.17460 0.81376 0.80369 0.26195 0.80549 0.79391 0.85106 0.08775 0.17251 0.17154 1.17429 0.81395 0.75303 0.52681 0.83810 0.87420 0.94769 0.16537 0.08407 0.16181 1.17427 0.81397 0.74995 0.52207 0.91706 0.80339 0.94764 0.08077 0.19094 0.16488 1.17427 0.81398 0.74976 0.52196 0.84043 0.88158 0.94661 0.16440 0.10589 0.19345 1.17429 0.81394 0.75293 0.52407 0.91571 0.79735 0.94642 0.05043 0.17245 0.18304 1.17444 0.81404 0.76260 0.42442 0.90062 0.94923 0.74147 0.02769 -0.01863 0.22317 1.17437 0.81406 0.75468 0.52583 0.82461 0.86299 0.93900 0.16084 0.12434 0.10358 1.17437 0.81406 0.75374 0.52711 0.90828 0.77711 0.94102 0.06211 0.21292 0.11371 1.17437 0.81407 0.75384 0.52448 0.82628 0.86234 0.93858 0.17822 0.10992 0.09856 1.17437 0.81406 0.75465 0.52272 0.91172 0.77762 0.93793 0.08081 0.22106 0.08649 1.17437 0.81413 0.75511 0.51837 0.83441 0.87523 0.91920 0.20463 0.18391 -0.03329 1.17437 0.81413 0.75505 0.51871 0.92034 0.78865 0.92001 0.16108 0.22867 -0.03194 1.17442 0.81421 0.75464 0.58560 0.94077 0.93739 0.75198 0.25486 0.12355 0.28388 0.51351 0.23502 0.51845 0.26580 0.52078 0.24325 0.52329 0.25443 0.52354 0.23422 0.52240 0.24890 0.52039 0.23490 0.52142 0.24742 0.52173 0.24846 0.52168 0.24805 0.52161 0.24847 0.52058 0.24706 0.52066 0.24669 0.47743 0.14379 0.51794 0.26015 0.51929 0.25866</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4434 0.2074 0.4351</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5217</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.3348 -107.2777 -99.8705</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2404 -5.4921 1.3739</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.5071 -1.4500 5.9572 -4.2404 -5.4921 1.3739</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">25.7410 -16.3724 -20.1725 -12.8960 36.1471 7.9750 21.8777 8.5740 -19.8102 10.4870</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2860.4400 -1967.1341 -989.6363 60.0662 -6.2325 -95.4700 61.8656 -0.9181 73.0761 -784.8557 -642.8901 -487.9847 -4.0027 -17.3128 -57.2483</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.390002"
                                 y3="-2.527533"
                                 z3="-1.451069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.260144"
                                 y3="-1.116528"
                                 z3="-2.22758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.120597"
                                 y3="-0.595763"
                                 z3="-0.049659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.302242"
                                 y3="-1.64556"
                                 z3="1.118224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.077709"
                                 y3="0.619765"
                                 z3="0.054172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.34046"
                                 y3="-0.056259"
                                 z3="0.004219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.408469"
                                 y3="-1.374932"
                                 z3="-1.353325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.111333"
                                 y3="1.562167"
                                 z3="-1.007509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.72249"
                                 y3="0.708022"
                                 z3="1.139531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.857043"
                                 y3="0.884699"
                                 z3="1.206938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="2.297342"
                                 y3="-0.259874"
                                 z3="-1.020154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.625567"
                                 y3="-2.387017"
                                 z3="1.100829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.904118"
                                 y3="2.72398"
                                 z3="-0.924684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.023048"
                                 y3="1.239733"
                                 z3="1.254894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.651089"
                                 y3="2.052234"
                                 z3="1.295743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.599432"
                                 y3="0.281974"
                                 z3="-0.910694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.681318"
                                 y3="2.97651"
                                 z3="0.230298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.971583"
                                 y3="1.029788"
                                 z3="0.226941">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.735809"
                                 y3="-3.738444"
                                 z3="1.115865">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.526829"
                                 y3="-2.369354"
                                 z3="1.049863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.176182"
                                 y3="-1.104295"
                                 z3="2.075866">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.51123"
                                 y3="1.38626"
                                 z3="-1.905985">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.989704"
                                 y3="0.914675"
                                 z3="1.928025">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-1.854023"
                                 y3="0.193979"
                                 z3="2.055775">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="2.044699"
                                 y3="-0.853721"
                                 z3="-1.902776">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-2.540209"
                                 y3="-1.778015"
                                 z3="1.071906">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-1.914906"
                                 y3="3.433759"
                                 z3="-1.759335">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="3.292651"
                                 y3="1.826113"
                                 z3="2.140522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.244857"
                                 y3="2.234225"
                                 z3="2.198795">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="4.32249"
                                 y3="0.114164"
                                 z3="-1.717004">
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                              </property>
                           </atom>
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                                 id="a31"
                                 x3="-3.297203"
                                 y3="3.880237"
                                 z3="0.297764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.981186"
                                 y3="1.447044"
                                 z3="0.310521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.103002"
                                 y3="-3.040846"
                                 z3="-2.254569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.713262"
                                 y3="-4.234214"
                                 z3="1.116537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.850305"
                                 y3="-4.386273"
                                 z3="1.128016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H16O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16O2/c1-2-13-17(16(18)19,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h2-12,18H,1,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,17,18,13,15,14,16,8,10,9,11,4,5,6,7,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:35OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s5;s6;s5;s6;s4;s8;s9;s10;s11;s13s15;s14s16;s12;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.305837 0.000000 2.440573 2.512589 0.000000 2.803274 3.520208 1.580829 0.000000 3.784892 2.873046 1.550597 2.620163 0.000000 3.021329 3.587233 1.558414 2.542706 2.511383 0.000000 1.405560 1.247576 1.545806 2.488590 2.531352 2.576931 0.000000 4.379087 2.947224 2.560409 3.932287 1.420007 3.107118 3.039762 0.000000 4.353797 4.854125 2.551666 3.104728 3.004481 1.420918 3.885102 3.656487 0.000000 4.874171 4.019591 2.605005 2.971109 1.416482 3.543439 3.709345 2.432863 3.584525 0.000000 2.994313 3.853238 2.626996 3.640140 3.649508 1.416483 2.945466 3.865108 2.435471 4.850660 0.000000 3.254912 3.581339 2.607135 1.516988 3.230539 3.928397 2.920363 4.506172 4.559633 3.281611 4.940903 0.000000 5.754864 4.106305 3.868761 5.082555 2.463500 4.372628 4.384264 1.408963 4.634367 2.815845 5.154102 5.504779 0.000000 5.333616 6.002111 3.866964 4.404673 4.317674 2.464729 5.041288 4.723932 1.409779 4.893224 2.819808 5.898023 5.588428 0.000000 6.145525 4.938582 3.901972 4.384322 2.463532 4.695343 4.877742 2.813536 4.578155 1.414756 5.932638 4.560334 2.437110 5.732160 0.000000 4.299509 5.225464 3.917961 4.801557 4.787558 2.460573 4.359418 4.882578 2.812090 5.883941 1.414574 6.202447 6.021018 2.437066 6.860845 0.000000 6.523380 4.981352 4.404180 5.273704 2.856017 5.042172 5.158367 2.448956 5.036493 2.451312 6.068350 5.535329 1.414848 6.050288 1.410806 6.928939 0.000000 5.319584 6.164602 4.411899 5.120297 5.068857 2.855155 5.240684 5.257692 2.448422 5.912218 2.453886 6.615612 6.222571 1.414384 6.785832 1.411359 6.931870 0.000000 3.546058 4.275433 3.720726 2.536786 4.533681 4.925207 3.666731 5.744142 5.633067 4.625628 5.738408 1.355999 6.779018 6.888272 5.865326 6.981081 6.838774 7.490029 0.000000 2.509662 3.937573 2.184888 1.102683 3.535643 2.665666 2.763868 4.730033 3.302709 4.036877 3.445228 2.153072 5.979163 4.393024 5.450694 4.507129 6.288255 4.908940 2.645428 0.000000 3.845184 4.437879 2.186219 1.107220 2.805776 2.773139 3.447688 4.182311 2.786784 2.745255 4.051753 2.167208 5.161856 4.050128 4.086249 5.009644 5.131744 5.017647 3.208236 1.774058 0.000000 4.041898 2.632156 2.743529 4.287359 2.179594 3.026300 2.817831 1.094680 3.837275 3.428274 3.373800 4.951798 2.166237 4.743811 3.908143 4.371223 3.435386 4.977153 6.074023 4.890730 4.708530 0.000000 4.860733 5.143604 2.724964 2.979884 2.805797 2.183295 4.238449 3.667556 1.096085 2.936808 3.432382 4.292444 4.448117 2.166392 3.866419 3.907597 4.539807 3.434900 5.453397 3.430783 2.336105 4.144252 0.000000 4.973956 4.518546 2.839245 2.582815 2.188692 3.804763 4.021576 3.436166 3.727625 1.094361 5.186633 2.761459 3.909802 5.051815 2.160110 6.208691 3.429178 6.162864 4.044917 3.640191 2.121573 4.349732 2.936411 0.000000 2.396604 3.331149 2.861658 3.906607 3.968657 2.183695 2.567410 4.074132 3.434893 5.283561 1.093390 4.984325 5.417542 3.912875 6.381655 2.165923 6.446387 3.434556 5.632589 3.649541 4.563407 3.398573 4.349169 5.654010 0.000000 3.938695 3.600381 2.917216 2.242362 2.987312 4.377669 3.254003 4.185985 4.935134 2.752271 5.484830 1.099222 4.965777 6.331676 3.838386 6.772698 4.830500 7.141509 2.119498 3.123602 2.655270 4.795542 4.521483 2.308162 5.542962 0.000000 6.398799 4.620939 4.730706 6.056444 3.450836 5.088001 5.055463 2.171135 5.391078 3.911500 5.650872 6.491972 1.095694 6.187304 3.432795 6.407953 2.180620 6.661466 7.729123 6.894185 6.190789 2.486778 5.327211 5.005492 5.837939 5.964019 0.000000 6.346585 6.961854 4.723626 5.101065 4.990810 3.452270 6.012649 5.419856 2.171985 5.317630 3.915592 6.558986 6.099842 1.095840 6.007731 3.433424 6.376572 2.181026 7.569652 5.142106 4.541395 5.571104 2.485847 5.399935 5.008707 6.939304 6.701647 0.000000 7.014845 5.895713 4.777591 4.987920 3.449988 5.575627 5.804193 3.909473 5.303383 2.175093 6.877364 5.018317 3.434176 6.416120 1.095985 7.766884 2.177969 7.577327 6.254816 6.061237 4.536253 5.004096 4.443651 2.473353 7.371410 4.226639 4.344474 6.550493 0.000000 4.744865 5.739433 4.798443 5.702919 5.705685 3.447340 4.973092 5.668026 3.908000 6.879665 2.174104 7.040986 6.797761 3.433312 7.839870 1.095952 7.812703 2.177252 7.718207 5.313234 6.009039 5.001878 5.003450 7.238062 2.481863 7.645587 7.065876 4.344174 8.780255 0.000000 7.596934 5.957737 5.499646 6.338563 3.951730 6.090163 6.219942 3.443140 5.997403 3.445854 7.083528 6.535882 2.184490 6.916209 2.180601 7.872194 1.095714 7.808030 7.819945 7.365206 6.143938 4.340285 5.461674 4.331497 7.469180 5.760916 2.518282 7.144324 2.515158 8.735120 0.000000 6.322930 7.208888 5.507357 6.175046 6.120484 3.950776 6.307164 6.234520 3.442748 6.919623 3.447795 7.679441 7.110817 2.183832 7.719362 2.181284 7.814069 1.095622 8.523842 5.912091 6.018656 5.923110 4.339547 7.164927 4.337644 8.219008 7.469099 2.518680 8.476616 2.514221 8.628576 0.000000 0.995727 2.358367 3.300009 3.672436 4.486027 3.942231 1.961916 4.921128 5.310054 5.588713 3.751362 3.830684 6.247427 6.258303 6.791848 5.007211 7.080648 6.139534 3.902268 3.398500 4.751930 4.483086 5.824645 5.733508 2.945754 4.432465 6.799833 7.292324 7.672482 5.295956 8.122635 7.107569 0.000000 4.374426 4.797357 4.617386 3.537535 5.231134 5.926653 4.425808 6.377757 6.640943 5.190814 6.742920 2.143703 7.296421 7.930227 6.289310 8.022202 7.265053 8.555013 1.095994 3.739029 4.141676 6.750875 6.393867 4.607533 6.571315 2.462692 8.228355 8.593434 6.579861 8.742949 8.176533 9.598484 4.551903 0.000000 3.412470 4.703108 4.035760 2.794991 5.124965 4.981103 3.926887 6.325547 5.707122 5.366833 5.616892 2.144479 7.475279 6.831611 6.687700 6.763802 7.639966 7.307273 1.097245 2.443474 3.481988 6.530105 5.667954 4.779843 5.481393 3.108365 8.403753 7.535449 7.121196 7.423333 8.660936 8.288678 3.763090 1.869188 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4278170 0.3607265 0.2641891</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9905 LenP2D= 32662.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 222 RedAO= T EigKep= 7.62D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-806.358935873465</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.392864449182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033928575718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.596252341499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203387892316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.863089460855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.733162880644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.664981963985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.801892503130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.731290491155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066308527171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.732705465550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001414974394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.732788202824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082737275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.732817107418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028904594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.732820896714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003789296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.732893715548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072818834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.732894132261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000416712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.732894013042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000119218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.732894232647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000219605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.732894253232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.732894254212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.732894254255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.732894254264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-806.732894254</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.039171584447e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.676188060378e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.667081088907e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   983040000 MDV=   676502984</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   676502984 LenY=   676453259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.67864046e-01 8.16084094e-02 1.71183851e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027610139 -0.009130627 0.008490207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032296941 -0.004521627 -0.020354112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004195844 -0.004242245 0.001050273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006006349 -0.005042488 -0.003618076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040683116 -0.068532893 -0.000612437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.068028118 -0.036883775 -0.003496284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002130880 0.018854477 0.024951643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011650363 0.027756159 -0.026617944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025128093 0.012438803 0.026181120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017576939 0.021993937 0.024163163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027677352 0.019363596 -0.023285965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005967361 0.008075276 -0.003587035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002253674 0.007298280 -0.011871332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007517003 0.004211089 0.011658524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004905378 0.007334036 0.011905144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006248487 0.004471809 -0.011808683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009856275 0.010393178 0.000363236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013677084 0.003984336 0.002004283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003674729 -0.010119370 0.000272023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003294018 -0.002064397 -0.002227387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005078713 0.010483797 0.003847852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001835161 -0.006302109 -0.002591416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007556504 -0.004586123 0.003288839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003544434 -0.006932409 0.004029036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004945726 -0.003869072 -0.003125407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003909555 0.008848394 -0.001073497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002069127 0.003067834 -0.005690505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003171375 0.001270978 0.005987781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002763227 0.002857502 0.005660540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003986684 0.001607021 -0.005310317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004436525 0.005065852 -0.000050037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006449287 0.002242156 0.000507063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005056943 -0.007129190 -0.008385825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006288703 -0.004901627 0.000758534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005080048 -0.007360560 -0.001413000</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068532893</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015294244</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-806.762761554798</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.762799978268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038423470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.762799843078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000135190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.762800150048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000306970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.762800186034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.762800198625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.762800199189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.762800199175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.762800199209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-806.762800199</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.026178808150e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.628532964298e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.643965963090e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   983040000 MDV=   676502984</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   676502984 LenY=   676453259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-18.812835 -18.771213 -10.041013 -9.951230 -9.925234 -9.919130 -9.910970 -9.908189 -9.908055 -9.907463 -9.907318 -9.906544 -9.906501 -9.905557 -9.905261 -9.904528 -9.903121 -9.900856 -9.895243 -1.021820 -0.939923 -0.795930 -0.773394 -0.747810 -0.704301 -0.677642 -0.673355 -0.672254 -0.651770 -0.608557 -0.572956 -0.546256 -0.542815 -0.540768 -0.512600 -0.503763 -0.473012 -0.461602 -0.437965 -0.422928 -0.419734 -0.415691 -0.406190 -0.398647 -0.392240 -0.387949 -0.381976 -0.374435 -0.370400 -0.361147 -0.350992 -0.338876 -0.334960 -0.324876 -0.317655 -0.314474 -0.307045 -0.300312 -0.295166 -0.289646 -0.277571 -0.238591 -0.234970 -0.229136 -0.223924 -0.222572 -0.211951 -0.060900 -0.047146 -0.043603 -0.035579 -0.030270 -0.023114 0.035879 0.082916 0.088945 0.091302 0.094000 0.105042 0.114580 0.122665 0.128580 0.130135 0.135057 0.136492 0.139734 0.143166 0.149673 0.156461 0.161069 0.167467 0.175625 0.181352 0.195794 0.203012 0.211099 0.219533 0.226047 0.235460 0.235963 0.246696 0.251799 0.254219 0.261598 0.267718 0.272269 0.285862 0.287628 0.291290 0.303360 0.308225 0.320538 0.323808 0.334021 0.338455 0.349838 0.350783 0.361302 0.364771 0.366622 0.371159 0.373802 0.379881 0.388563 0.390090 0.398351 0.408052 0.414662 0.416155 0.422671 0.426911 0.427753 0.431843 0.445364 0.455089 0.473767 0.475204 0.483578 0.491106 0.497844 0.505724 0.510890 0.515041 0.541580 0.554596 0.564286 0.576920 0.579557 0.587596 0.603332 0.616766 0.622308 0.629172 0.634726 0.643714 0.652645 0.666563 0.683556 0.685063 0.698097 0.719252 0.726335 0.759221 0.772779 0.793300 0.818686 0.842593 0.862658 0.881723 0.903998 0.909295 0.922287 0.927447 0.931224 0.955169 0.967390 0.975231 0.989963 1.004898 1.036007 1.050847 1.057050 1.063918 1.089595 1.119996 1.131363 1.148051 1.180663 1.191332 1.199647 1.208350 1.220497 1.270137 1.305167 1.343275 1.347137 1.389290 1.409663 1.482974 1.510637 1.538420 1.638382 1.759283 22.285631 22.390344 22.439863 22.471603 22.555745 22.557943 22.564198 22.585869 22.633275 22.650976 22.687504 22.692392 22.695503 22.705152 22.740711 22.779503 22.789712 41.473499 41.556712</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="222">29.115596 29.116379 15.956177 15.956837 15.954940 15.954838 15.956237 15.955509 15.955261 15.956221 15.956184 15.954094 15.954361 15.954726 15.954843 15.956066 15.955533 15.954114 15.956530 2.503110 2.860004 1.445691 1.494951 1.474070 1.537267 1.594478 1.620511 1.631031 1.643590 1.573954 1.641840 1.509442 1.491630 1.490869 1.528819 1.264438 1.085994 1.106403 1.303942 1.900472 1.572957 1.225117 1.507587 1.400765 1.364086 1.271091 1.459301 1.333986 1.212986 1.433481 1.559153 1.838736 1.090659 1.231140 1.104383 1.268372 1.320663 1.428691 1.434152 1.447232 2.310570 2.099956 1.192805 1.171568 1.185631 1.392228 1.274695 2.246322 1.418098 1.364057 1.399839 1.478432 1.427730 1.579029 1.181034 1.573484 1.543403 1.403124 1.176521 1.420124 1.410031 1.236645 1.323258 1.243232 1.191665 1.215509 1.294872 1.447006 1.726975 1.540750 1.411095 1.382283 1.353715 1.552291 1.350358 1.018784 1.234367 0.976467 1.101127 1.702998 1.301143 1.454633 1.398153 1.250534 1.476176 1.379452 1.504343 1.539455 1.525865 1.297192 1.751940 1.463916 1.499156 1.445016 1.542477 1.677961 1.693176 1.784563 1.926799 1.717525 1.726747 1.665342 1.634268 1.796079 1.834515 1.654787 1.753988 1.980077 1.901222 1.797508 1.808773 1.866139 2.110094 2.094802 2.289061 1.951504 1.917814 2.140314 1.960985 2.111047 2.175518 2.067412 2.144407 1.966540 2.483580 1.867686 2.113488 2.062585 1.969818 2.394249 2.404595 2.563820 3.052797 2.288971 2.179560 2.206658 2.216394 2.181127 2.137026 2.610169 2.588184 2.770772 2.596921 2.481064 2.970066 2.625191 2.665862 2.738318 2.700455 2.923868 2.931220 2.828500 2.901357 2.927271 2.928374 2.953553 2.859175 2.909995 2.797960 3.053604 2.993195 3.059723 2.981116 2.803109 2.747567 2.667291 2.704824 2.636237 2.684999 2.777423 2.613836 2.631565 2.792525 2.719005 2.869110 2.961320 3.110063 2.909763 3.015876 2.994401 2.975907 4.895722 5.261062 57.408158 57.404922 57.397019 57.396980 57.410409 57.406845 57.406967 57.404482 57.400469 57.397628 57.397951 57.399975 57.402306 57.391488 57.397265 57.381771 57.385405 105.852732 105.839622</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.026178808150D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9284S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 03:11:09 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.395852 -0.191884 -0.001430 -0.611331 0.481008 0.479236 0.063750 -0.339315 -0.364938 -0.392323 -0.330636 0.000954 -0.284302 -0.284430 -0.280652 -0.281430 -0.246065 -0.249071 -0.621294 0.251468 0.215745 0.235974 0.222273 0.242237 0.228699 0.244707 0.231162 0.229806 0.230271 0.229920 0.232362 0.232646 0.378772 0.221914 0.222051</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.91913 -9.91097 -9.90819 -9.90806 -9.90746 -9.90732 -9.90654 -9.90650 -9.90556 -9.90526 -9.90453 -9.90312 -9.90086 -9.89524 -1.02182 -0.93992 -0.79593 -0.77339 -0.74781 -0.70430 -0.67764 -0.67335 -0.67225 -0.65177 -0.60856 -0.57296 -0.54626 -0.54281 -0.54077 -0.51260 -0.50376 -0.47301 -0.46160 -0.43797 -0.42293 -0.41973 -0.41569 -0.40619 -0.39865 -0.39224 -0.38795 -0.38198 -0.37444 -0.37040 -0.36115 -0.35099 -0.33888 -0.33496 -0.32488 -0.31765 -0.31447 -0.30704 -0.30031 -0.29517 -0.28965 -0.27757 -0.23859 -0.23497 -0.22914 -0.22392 -0.22257 -0.21195</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.06090 -0.04715 -0.04360 -0.03558 -0.03027 -0.02311 0.03588 0.08292 0.08895 0.09130 0.09400 0.10504 0.11458 0.12266 0.12858 0.13014 0.13506 0.13649 0.13973 0.14317 0.14967 0.15646 0.16107 0.16747 0.17563 0.18135 0.19579 0.20301 0.21110 0.21953 0.22605 0.23546 0.23596 0.24670 0.25180 0.25422 0.26160 0.26772 0.27227 0.28586 0.28763 0.29129 0.30336 0.30823 0.32054 0.32381 0.33402 0.33846 0.34984 0.35078 0.36130 0.36477 0.36662 0.37116 0.37380 0.37988 0.38856 0.39009 0.39835 0.40805 0.41466 0.41615 0.42267 0.42691 0.42775 0.43184 0.44536 0.45509 0.47377 0.47520 0.48358 0.49111 0.49784 0.50572 0.51089 0.51504 0.54158 0.55460 0.56429 0.57692 0.57956 0.58760 0.60333 0.61677 0.62231 0.62917 0.63473 0.64371 0.65264 0.66656 0.68356 0.68506 0.69810 0.71925 0.72634 0.75922 0.77278 0.79330 0.81869 0.84259 0.86266 0.88172 0.90400 0.90930 0.92229 0.92745 0.93122 0.95517 0.96739 0.97523 0.98996 1.00490 1.03601 1.05085 1.05705 1.06392 1.08960 1.12000 1.13136 1.14805 1.18066 1.19133 1.19965 1.20835 1.22050 1.27014 1.30517 1.34328 1.34714 1.38929 1.40966 1.48297 1.51064 1.53842 1.63838 1.75928 22.28563 22.39034 22.43986 22.47160 22.55574 22.55794 22.56420 22.58587 22.63328 22.65098 22.68750 22.69239 22.69550 22.70515 22.74071 22.77950 22.78971 41.47350 41.55671</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="222">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="222">-18.81284 -18.77121 -10.04101 -9.95123 -9.92523 -9.91913 -9.91097 -9.90819 -9.90806 -9.90746 -9.90732 -9.90654 -9.90650 -9.90556 -9.90526 -9.90453 -9.90312 -9.90086 -9.89524 -1.02182 -0.93992 -0.79593 -0.77339 -0.74781 -0.70430 -0.67764 -0.67335 -0.67225 -0.65177 -0.60856 -0.57296 -0.54626 -0.54281 -0.54077 -0.51260 -0.50376 -0.47301 -0.46160 -0.43797 -0.42293 -0.41973 -0.41569 -0.40619 -0.39865 -0.39224 -0.38795 -0.38198 -0.37444 -0.37040 -0.36115 -0.35099 -0.33888 -0.33496 -0.32488 -0.31765 -0.31447 -0.30704 -0.30031 -0.29517 -0.28965 -0.27757 -0.23859 -0.23497 -0.22914 -0.22392 -0.22257 -0.21195 -0.06090 -0.04715 -0.04360 -0.03558 -0.03027 -0.02311 0.03588 0.08292 0.08895 0.09130 0.09400 0.10504 0.11458 0.12266 0.12858 0.13014 0.13506 0.13649 0.13973 0.14317 0.14967 0.15646 0.16107 0.16747 0.17563 0.18135 0.19579 0.20301 0.21110 0.21953 0.22605 0.23546 0.23596 0.24670 0.25180 0.25422 0.26160 0.26772 0.27227 0.28586 0.28763 0.29129 0.30336 0.30823 0.32054 0.32381 0.33402 0.33846 0.34984 0.35078 0.36130 0.36477 0.36662 0.37116 0.37380 0.37988 0.38856 0.39009 0.39835 0.40805 0.41466 0.41615 0.42267 0.42691 0.42775 0.43184 0.44536 0.45509 0.47377 0.47520 0.48358 0.49111 0.49784 0.50572 0.51089 0.51504 0.54158 0.55460 0.56429 0.57692 0.57956 0.58760 0.60333 0.61677 0.62231 0.62917 0.63473 0.64371 0.65264 0.66656 0.68356 0.68506 0.69810 0.71925 0.72634 0.75922 0.77278 0.79330 0.81869 0.84259 0.86266 0.88172 0.90400 0.90930 0.92229 0.92745 0.93122 0.95517 0.96739 0.97523 0.98996 1.00490 1.03601 1.05085 1.05705 1.06392 1.08960 1.12000 1.13136 1.14805 1.18066 1.19133 1.19965 1.20835 1.22050 1.27014 1.30517 1.34328 1.34714 1.38929 1.40966 1.48297 1.51064 1.53842 1.63838 1.75928 22.28563 22.39034 22.43986 22.47160 22.55574 22.55794 22.56420 22.58587 22.63328 22.65098 22.68750 22.69239 22.69550 22.70515 22.74071 22.77950 22.78971 41.47350 41.55671</array>
                        <matrix cols="222"
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.424813 -0.198079 -0.015688 -0.557211 0.441745 0.429704 0.087304 -0.333896 -0.365226 -0.427218 -0.379859 -0.026035 -0.253037 -0.251654 -0.262416 -0.240657 -0.240676 -0.244716 -0.607838 0.260607 0.224899 0.236449 0.240939 0.245447 0.238561 0.245548 0.225619 0.225568 0.224988 0.224707 0.228194 0.229241 0.380161 0.217396 0.221939</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.69058673e-01 -9.30737300e-02 3.44767679e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1922 -0.2366 0.8763</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.1035 -7.4752 4.4779</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.2060 3.0155 -0.8095 -1.1035 -7.4752 4.4779</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">41.4048 -17.9680 -8.1627 -20.7542 26.9354 10.2967 18.9979 3.0987 -23.6319 10.0350</array>
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.787E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.907E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.6400929,2.2419357,-0.6018428,-0.8203969,-5.5576439,3.3292251</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H16O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4690587 -0.0930737 0.3447677</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000011957 0.000003093 0.000009171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009094 0.000000662 -0.000006496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000008350 -0.000000616 0.000021908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000060 0.000003777 -0.000003645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005874 -0.000000771 0.000002657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003698 -0.000003355 -0.000022078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000008267 -0.000021238 0.000007257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001898 0.000005932 -0.000012820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001476 0.000005480 0.000011257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005417 -0.000007110 -0.000008979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001234 -0.000004811 0.000000414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008269 0.000018736 0.000001035</array>
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                        <array dataType="xsd:double" id="a1.12" size="3">0.000002597 -0.000007080 -0.000007513</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001397 0.000001399 -0.000000762</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003736 0.000011952 -0.000006164</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.15" size="3">0.000002866 -0.000003272 0.000004521</array>
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                     </property>
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                        <array dataType="xsd:double" id="a1.19" size="3">0.000000410 0.000003191 -0.000001204</array>
                     </property>
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                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H16O2/c1-2-13-17(16(18)19,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h2-12,18H,1,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,17,18,13,15,14,16,8,10,9,11,4,5,6,7,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:35OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s5;s6;s5;s6;s4;s8;s9;s10;s11;s13s15;s14s16;s12;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227256</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H16O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.3900"
                        y3="-2.52753"
                        z3="-1.45107"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.26014"
                        y3="-1.11653"
                        z3="-2.22758"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.1206"
                        y3="-0.59576"
                        z3="-0.04966"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.30224"
                        y3="-1.64556"
                        z3="1.11822"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.07771"
                        y3="0.61977"
                        z3="0.05417"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.34046"
                        y3="-0.05626"
                        z3="0.00422"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.40847"
                        y3="-1.37493"
                        z3="-1.35333"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.11133"
                        y3="1.56217"
                        z3="-1.00751"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.72249"
                        y3="0.70802"
                        z3="1.13953"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.85704"
                        y3="0.8847"
                        z3="1.20694"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.29734"
                        y3="-0.25987"
                        z3="-1.02015"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.62557"
                        y3="-2.38702"
                        z3="1.10083"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.90412"
                        y3="2.72398"
                        z3="-0.92468"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.02305"
                        y3="1.23973"
                        z3="1.25489"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.65109"
                        y3="2.05223"
                        z3="1.29574"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.59943"
                        y3="0.28197"
                        z3="-0.91069"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.68132"
                        y3="2.97651"
                        z3="0.2303"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.97158"
                        y3="1.02979"
                        z3="0.22694"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.73581"
                        y3="-3.73844"
                        z3="1.11587"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.52683"
                        y3="-2.36935"
                        z3="1.04986"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.17618"
                        y3="-1.1043"
                        z3="2.07587"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.51123"
                        y3="1.38626"
                        z3="-1.90599"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.9897"
                        y3="0.91468"
                        z3="1.92803"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.85402"
                        y3="0.19398"
                        z3="2.05578"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.0447"
                        y3="-0.85372"
                        z3="-1.90278"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.54021"
                        y3="-1.77802"
                        z3="1.07191"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.91491"
                        y3="3.43376"
                        z3="-1.75934"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.29265"
                        y3="1.82611"
                        z3="2.14052"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.24486"
                        y3="2.23422"
                        z3="2.1988"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.32249"
                        y3="0.11416"
                        z3="-1.7170"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.2972"
                        y3="3.88024"
                        z3="0.29776"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.98119"
                        y3="1.44704"
                        z3="0.31052"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.1030"
                        y3="-3.04085"
                        z3="-2.25457"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.71326"
                        y3="-4.23421"
                        z3="1.11654"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.85031"
                        y3="-4.38627"
                        z3="1.12802"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C17H16O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H16O2/c1-2-13-17(16(18)19,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h2-12,18H,1,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,17,18,13,15,14,16,8,10,9,11,4,5,6,7,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:35OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s5;s6;s5;s6;s4;s8;s9;s10;s11;s13s15;s14s16;s12;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16022.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000227256-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000227256</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000181 0.000055 0.096483 0.029197</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.222303e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1375.1863568331</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.390002"
                                 y3="-2.527533"
                                 z3="-1.451069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.260144"
                                 y3="-1.116528"
                                 z3="-2.22758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.120597"
                                 y3="-0.595763"
                                 z3="-0.049659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.302242"
                                 y3="-1.64556"
                                 z3="1.118224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.077709"
                                 y3="0.619765"
                                 z3="0.054172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.34046"
                                 y3="-0.056259"
                                 z3="0.004219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.408469"
                                 y3="-1.374932"
                                 z3="-1.353325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.111333"
                                 y3="1.562167"
                                 z3="-1.007509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.72249"
                                 y3="0.708022"
                                 z3="1.139531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.857043"
                                 y3="0.884699"
                                 z3="1.206938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.297342"
                                 y3="-0.259874"
                                 z3="-1.020154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.625567"
                                 y3="-2.387017"
                                 z3="1.100829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.904118"
                                 y3="2.72398"
                                 z3="-0.924684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.023048"
                                 y3="1.239733"
                                 z3="1.254894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.651089"
                                 y3="2.052234"
                                 z3="1.295743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.599432"
                                 y3="0.281974"
                                 z3="-0.910694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.681318"
                                 y3="2.97651"
                                 z3="0.230298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.971583"
                                 y3="1.029788"
                                 z3="0.226941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.735809"
                                 y3="-3.738444"
                                 z3="1.115865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.526829"
                                 y3="-2.369354"
                                 z3="1.049863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.176182"
                                 y3="-1.104295"
                                 z3="2.075866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.51123"
                                 y3="1.38626"
                                 z3="-1.905985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.989704"
                                 y3="0.914675"
                                 z3="1.928025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.854023"
                                 y3="0.193979"
                                 z3="2.055775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.044699"
                                 y3="-0.853721"
                                 z3="-1.902776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.540209"
                                 y3="-1.778015"
                                 z3="1.071906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.914906"
                                 y3="3.433759"
                                 z3="-1.759335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.292651"
                                 y3="1.826113"
                                 z3="2.140522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.244857"
                                 y3="2.234225"
                                 z3="2.198795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.32249"
                                 y3="0.114164"
                                 z3="-1.717004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.297203"
                                 y3="3.880237"
                                 z3="0.297764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.981186"
                                 y3="1.447044"
                                 z3="0.310521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.103002"
                                 y3="-3.040846"
                                 z3="-2.254569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.713262"
                                 y3="-4.234214"
                                 z3="1.116537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.850305"
                                 y3="-4.386273"
                                 z3="1.128016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H16O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16O2/c1-2-13-17(16(18)19,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h2-12,18H,1,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,17,18,13,15,14,16,8,10,9,11,4,5,6,7,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:35OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s5;s6;s5;s6;s4;s8;s9;s10;s11;s13s15;s14s16;s12;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.305837 0.000000 2.440573 2.512589 0.000000 2.803274 3.520207 1.580829 0.000000 3.784892 2.873045 1.550597 2.620163 0.000000 3.021329 3.587233 1.558414 2.542706 2.511383 0.000000 1.405560 1.247576 1.545807 2.488590 2.531353 2.576932 0.000000 4.379086 2.947223 2.560409 3.932287 1.420007 3.107118 3.039763 0.000000 4.353797 4.854125 2.551666 3.104729 3.004481 1.420917 3.885102 3.656487 0.000000 4.874171 4.019591 2.605005 2.971109 1.416482 3.543439 3.709346 2.432863 3.584524 0.000000 2.994313 3.853238 2.626997 3.640141 3.649508 1.416482 2.945466 3.865108 2.435471 4.850660 0.000000 3.254911 3.581338 2.607134 1.516987 3.230538 3.928397 2.920362 4.506171 4.559633 3.281610 4.940903 0.000000 5.754864 4.106305 3.868761 5.082554 2.463500 4.372628 4.384265 1.408963 4.634367 2.815845 5.154102 5.504778 0.000000 5.333616 6.002110 3.866964 4.404673 4.317673 2.464728 5.041288 4.723932 1.409779 4.893224 2.819807 5.898023 5.588427 0.000000 6.145525 4.938581 3.901972 4.384322 2.463532 4.695342 4.877743 2.813536 4.578155 1.414756 5.932638 4.560333 2.437110 5.732160 0.000000 4.299509 5.225464 3.917961 4.801558 4.787559 2.460573 4.359419 4.882579 2.812090 5.883941 1.414574 6.202447 6.021017 2.437066 6.860845 0.000000 6.523380 4.981351 4.404180 5.273703 2.856016 5.042172 5.158367 2.448956 5.036494 2.451312 6.068350 5.535328 1.414848 6.050288 1.410806 6.928940 0.000000 5.319584 6.164602 4.411900 5.120298 5.068858 2.855155 5.240685 5.257692 2.448423 5.912218 2.453886 6.615612 6.222571 1.414384 6.785832 1.411359 6.931871 0.000000 3.546058 4.275433 3.720726 2.536786 4.533682 4.925208 3.666731 5.744142 5.633068 4.625629 5.738409 1.355999 6.779019 6.888272 5.865326 6.981081 6.838774 7.490030 0.000000 2.509662 3.937573 2.184888 1.102683 3.535644 2.665666 2.763869 4.730033 3.302709 4.036877 3.445228 2.153072 5.979163 4.393024 5.450694 4.507129 6.288255 4.908941 2.645429 0.000000 3.845184 4.437879 2.186218 1.107220 2.805776 2.773140 3.447688 4.182311 2.786785 2.745255 4.051754 2.167208 5.161856 4.050128 4.086249 5.009645 5.131744 5.017648 3.208236 1.774058 0.000000 4.041898 2.632156 2.743530 4.287359 2.179594 3.026301 2.817831 1.094681 3.837275 3.428274 3.373801 4.951797 2.166237 4.743811 3.908143 4.371223 3.435387 4.977154 6.074024 4.890730 4.708530 0.000000 4.860732 5.143603 2.724963 2.979883 2.805796 2.183294 4.238449 3.667555 1.096086 2.936807 3.432381 4.292443 4.448116 2.166392 3.866419 3.907597 4.539807 3.434900 5.453397 3.430782 2.336105 4.144252 0.000000 4.973955 4.518545 2.839245 2.582814 2.188692 3.804763 4.021576 3.436166 3.727625 1.094362 5.186632 2.761459 3.909802 5.051815 2.160110 6.208692 3.429178 6.162864 4.044917 3.640191 2.121572 4.349732 2.936410 0.000000 2.396603 3.331149 2.861659 3.906607 3.968657 2.183696 2.567409 4.074133 3.434893 5.283561 1.093391 4.984325 5.417542 3.912876 6.381655 2.165923 6.446387 3.434557 5.632589 3.649541 4.563408 3.398573 4.349169 5.654010 0.000000 3.938695 3.600380 2.917216 2.242362 2.987313 4.377670 3.254003 4.185985 4.935135 2.752271 5.484831 1.099222 4.965777 6.331676 3.838386 6.772699 4.830499 7.141510 2.119498 3.123602 2.655270 4.795542 4.521483 2.308162 5.542963 0.000000 6.398799 4.620939 4.730707 6.056444 3.450836 5.088001 5.055463 2.171135 5.391077 3.911500 5.650871 6.491971 1.095694 6.187303 3.432795 6.407953 2.180620 6.661465 7.729123 6.894185 6.190788 2.486778 5.327210 5.005492 5.837939 5.964019 0.000000 6.346584 6.961853 4.723626 5.101065 4.990809 3.452269 6.012649 5.419856 2.171984 5.317630 3.915591 6.558986 6.099841 1.095840 6.007731 3.433424 6.376572 2.181026 7.569652 5.142106 4.541396 5.571104 2.485848 5.399935 5.008708 6.939304 6.701646 0.000000 7.014845 5.895713 4.777591 4.987920 3.449988 5.575627 5.804194 3.909472 5.303383 2.175093 6.877364 5.018317 3.434176 6.416120 1.095985 7.766885 2.177968 7.577327 6.254817 6.061237 4.536253 5.004096 4.443651 2.473354 7.371411 4.226639 4.344473 6.550493 0.000000 4.744865 5.739433 4.798443 5.702920 5.705685 3.447340 4.973092 5.668027 3.907999 6.879665 2.174104 7.040985 6.797761 3.433312 7.839870 1.095951 7.812704 2.177252 7.718207 5.313234 6.009039 5.001879 5.003450 7.238062 2.481863 7.645587 7.065877 4.344174 8.780255 0.000000 7.596935 5.957737 5.499646 6.338563 3.951730 6.090163 6.219942 3.443140 5.997403 3.445853 7.083527 6.535882 2.184490 6.916208 2.180601 7.872194 1.095714 7.808030 7.819945 7.365206 6.143938 4.340285 5.461674 4.331497 7.469180 5.760916 2.518282 7.144323 2.515157 8.735120 0.000000 6.322929 7.208887 5.507357 6.175046 6.120483 3.950775 6.307164 6.234520 3.442748 6.919622 3.447794 7.679440 7.110816 2.183832 7.719361 2.181284 7.814069 1.095621 8.523842 5.912091 6.018656 5.923110 4.339547 7.164926 4.337644 8.219008 7.469098 2.518680 8.476616 2.514221 8.628576 0.000000 0.995727 2.358367 3.300008 3.672435 4.486027 3.942231 1.961916 4.921128 5.310053 5.588713 3.751362 3.830684 6.247427 6.258303 6.791848 5.007210 7.080648 6.139534 3.902268 3.398500 4.751930 4.483086 5.824644 5.733507 2.945753 4.432465 6.799832 7.292323 7.672482 5.295955 8.122634 7.107568 0.000000 4.374427 4.797357 4.617386 3.537534 5.231134 5.926653 4.425809 6.377757 6.640943 5.190814 6.742921 2.143703 7.296421 7.930226 6.289309 8.022202 7.265052 8.555013 1.095994 3.739029 4.141676 6.750875 6.393866 4.607532 6.571315 2.462692 8.228355 8.593434 6.579862 8.742949 8.176533 9.598483 4.551904 0.000000 3.412471 4.703108 4.035760 2.794991 5.124965 4.981104 3.926888 6.325547 5.707123 5.366833 5.616893 2.144480 7.475279 6.831611 6.687700 6.763803 7.639966 7.307274 1.097245 2.443475 3.481988 6.530105 5.667954 4.779843 5.481393 3.108365 8.403753 7.535449 7.121197 7.423333 8.660936 8.288677 3.763090 1.869188 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H16O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.672441"
                                 y3="2.542264"
                                 z3="1.194976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.972865"
                                 y3="1.287093"
                                 z3="2.21203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.05375"
                                 y3="0.545396"
                                 z3="-0.005676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.283035"
                                 y3="1.515833"
                                 z3="-1.232338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.07595"
                                 y3="-0.618459"
                                 z3="0.064325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.36828"
                                 y3="-0.078264"
                                 z3="-0.138093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.188234"
                                 y3="1.43255"
                                 z3="1.25305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.064672"
                                 y3="-1.477542"
                                 z3="1.194931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.611776"
                                 y3="-0.943638"
                                 z3="-1.238477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.964484"
                                 y3="-0.922288"
                                 z3="-0.996154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.419279"
                                 y3="0.145118"
                                 z3="0.784904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.561065"
                                 y3="2.330145"
                                 z3="-1.163181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.918859"
                                 y3="-2.595662"
                                 z3="1.268072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.869178"
                                 y3="-1.554955"
                                 z3="-1.419333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.820731"
                                 y3="-2.04647"
                                 z3="-0.928407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.678208"
                                 y3="-0.47595"
                                 z3="0.610571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.80484"
                                 y3="-2.887421"
                                 z3="0.204255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.912499"
                                 y3="-1.324538"
                                 z3="-0.492579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.604349"
                                 y3="3.680943"
                                 z3="-1.27366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.584059"
                                 y3="2.194696"
                                 z3="-1.28893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.267663"
                                 y3="0.899936"
                                 z3="-2.152323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.380953"
                                 y3="-1.270777"
                                 z3="2.02445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.804025"
                                 y3="-1.165505"
                                 z3="-1.945383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.000389"
                                 y3="-0.296568"
                                 z3="-1.893268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.274097"
                                 y3="0.815053"
                                 z3="1.636733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.499124"
                                 y3="1.777511"
                                 z3="-1.011751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.892867"
                                 y3="-3.240955"
                                 z3="2.153209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.031349"
                                 y3="-2.218632"
                                 z3="-2.276128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.498848"
                                 y3="-2.259985"
                                 z3="-1.762525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.475877"
                                 y3="-0.290911"
                                 z3="1.33899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.468755"
                                 y3="-3.757427"
                                 z3="0.258063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.888893"
                                 y3="-1.803136"
                                 z3="-0.626691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.482187"
                                 y3="3.12818"
                                 z3="1.977265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.552117"
                                 y3="4.229763"
                                 z3="-1.231994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.691884"
                                 y3="4.275108"
                                 z3="-1.409026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H16O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16O2/c1-2-13-17(16(18)19,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h2-12,18H,1,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,17,18,13,15,14,16,8,10,9,11,4,5,6,7,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:35OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s5;s6;s5;s6;s4;s8;s9;s10;s11;s13s15;s14s16;s12;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4278170 0.3607265 0.2641891</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9905 LenP2D= 32662.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 222 RedAO= T EigKep= 7.62D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-806.420222939478</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.421448540866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001225601387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.610762780586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189314239720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.061175520036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.549587260550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.718201419621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.657025899584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.761162001897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042960582276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.762508592103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001346590206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.762589200862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080608759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.762602401239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013200377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.762859419323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000257018084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.762859282572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000136750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.762859772118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000489545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.762860357797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000585679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.762860463186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.762860464682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.762860464822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.762860464884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.762860464885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-806.762860465</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.026176319385e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.628532655969e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.643965806732e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=312082057.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169504 IEndB=      169504 NGot=   939524096 MDV=   632986712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632986712 LenY=   632936987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523520 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=311922883.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.22D+02 8.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 8.25D+01 3.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 3.54D-01 6.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.55D-04 7.73D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 4.18D-08 1.62D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 4.29D-12 1.28D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.29D-15 2.92D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 505 with 108 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 180.67 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">200.282 4.465 188.086 11.113 2.939 153.631</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">347.235 23.399 332.118 32.345 14.174 321.309</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3134.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 03:24:30 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.81284 -18.77121 -10.04101 -9.95124 -9.92523 -9.91914 -9.91096 -9.90819 -9.90806 -9.90746 -9.90731 -9.90655 -9.90650 -9.90557 -9.90528 -9.90453 -9.90313 -9.90087 -9.89524 -1.02182 -0.93992 -0.79594 -0.77341 -0.74782 -0.70430 -0.67764 -0.67336 -0.67226 -0.65177 -0.60856 -0.57296 -0.54626 -0.54282 -0.54077 -0.51260 -0.50376 -0.47301 -0.46162 -0.43797 -0.42293 -0.41973 -0.41569 -0.40619 -0.39865 -0.39224 -0.38794 -0.38198 -0.37443 -0.37040 -0.36115 -0.35099 -0.33887 -0.33496 -0.32488 -0.31766 -0.31447 -0.30705 -0.30031 -0.29517 -0.28965 -0.27757 -0.23859 -0.23497 -0.22914 -0.22393 -0.22258 -0.21195</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.06089 -0.04716 -0.04360 -0.03558 -0.03027 -0.02311 0.03588 0.08291 0.08894 0.09131 0.09400 0.10504 0.11458 0.12267 0.12858 0.13014 0.13506 0.13649 0.13973 0.14317 0.14967 0.15646 0.16108 0.16746 0.17563 0.18135 0.19580 0.20300 0.21109 0.21954 0.22604 0.23547 0.23597 0.24669 0.25180 0.25422 0.26163 0.26773 0.27227 0.28588 0.28764 0.29130 0.30336 0.30824 0.32052 0.32382 0.33402 0.33844 0.34981 0.35076 0.36131 0.36477 0.36662 0.37115 0.37382 0.37988 0.38856 0.39010 0.39835 0.40808 0.41465 0.41615 0.42267 0.42691 0.42774 0.43184 0.44536 0.45509 0.47378 0.47520 0.48356 0.49110 0.49786 0.50572 0.51088 0.51504 0.54159 0.55458 0.56428 0.57690 0.57958 0.58760 0.60335 0.61677 0.62230 0.62916 0.63474 0.64371 0.65263 0.66654 0.68352 0.68507 0.69808 0.71925 0.72635 0.75923 0.77279 0.79330 0.81871 0.84258 0.86266 0.88173 0.90400 0.90930 0.92229 0.92745 0.93123 0.95517 0.96738 0.97523 0.98994 1.00491 1.03601 1.05086 1.05704 1.06393 1.08963 1.12000 1.13136 1.14805 1.18067 1.19134 1.19965 1.20835 1.22050 1.27014 1.30517 1.34329 1.34716 1.38933 1.40968 1.48299 1.51065 1.53844 1.63841 1.75929 22.28563 22.39034 22.43987 22.47161 22.55574 22.55794 22.56419 22.58586 22.63328 22.65097 22.68750 22.69238 22.69550 22.70516 22.74071 22.77950 22.78970 41.47350 41.55671</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.424829 -0.198113 -0.015585 -0.557055 0.441570 0.429452 0.087471 -0.333877 -0.365121 -0.427365 -0.379756 -0.025915 -0.253015 -0.251670 -0.262383 -0.240652 -0.240651 -0.244684 -0.607903 0.260549 0.224859 0.236432 0.240886 0.245449 0.238540 0.245492 0.225631 0.225585 0.225008 0.224712 0.228200 0.229236 0.380164 0.217409 0.221929</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.044665 -0.198113 -0.015585 -0.071647 0.441570 0.429452 0.087471 -0.097445 -0.124235 -0.181916 -0.141216 0.219577 -0.027384 -0.026085 -0.037375 -0.015940 -0.012451 -0.015447 -0.168565</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.41453648e-01 4.08279169e-02 -3.88377087e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.00282131e+02 4.46496850e+00 1.88086335e+02 1.11129746e+01 2.93937176e+00 1.53630689e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.8342 -0.0005 0.0006 0.0007 4.3822 9.1783 16.8219 45.6857 52.5480</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">10.0171 45.6124 52.5239 60.7164 62.2748 90.3810 127.0966 145.8882 172.1618 217.1396 250.2472 263.9617 290.0502 308.2943 326.9198 339.9926 399.5557 402.7364 406.4870 483.2703 493.7984 531.9624 570.9599 600.1443 615.4943 617.4267 622.6099 648.3924 682.0312 700.2724 704.9963 728.1117 759.6575 769.9744 836.4040 846.1607 848.8738 886.6189 910.9850 926.4145 934.0570 948.5849 972.2416 973.7972 976.2314 991.4351 992.1908 993.7476 993.9935 1006.7993 1021.9705 1031.8186 1038.6589 1056.7439 1090.7840 1096.3769 1131.5593 1172.4791 1174.5091 1175.1071 1194.0562 1201.7019 1204.7022 1244.1139 1283.6958 1295.2479 1314.1945 1328.6760 1331.8017 1376.8223 1379.3794 1426.1302 1434.4896 1437.0671 1459.4108 1481.5408 1488.1371 1590.3935 1591.9560 1608.6975 1614.2658 1651.5202 1657.2112 2996.9419 3076.2509 3085.8068 3108.8095 3122.1543 3123.5698 3130.2415 3133.2433 3142.9658 3147.6072 3155.4176 3158.0976 3167.1609 3170.1451 3195.5417 3511.1797</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">3.9104 3.5504 8.5179 3.9531 4.2355 4.1296 4.7268 2.7634 4.9070 4.1185 4.4739 3.6800 4.1637 3.8778 5.7867 5.1865 2.7936 2.8087 2.8159 3.0975 2.5111 2.5837 1.4173 3.9666 5.2844 6.2358 4.4273 2.1863 4.9192 1.7352 1.6107 3.4622 1.9524 2.1142 2.6813 1.2524 1.2495 3.0621 1.4496 1.7130 1.6980 1.3833 1.4245 1.4006 2.7188 4.8654 5.5101 1.3656 1.3639 1.2028 4.0871 2.3147 2.5601 2.2777 1.6070 1.6700 2.0724 2.8654 1.1160 1.0593 2.4116 1.1319 1.1513 1.4939 1.9133 1.2793 1.2841 1.3375 1.3791 7.3207 7.3382 1.1898 2.1817 2.2718 1.1202 2.1150 2.1200 6.0041 5.9422 6.0131 6.0263 8.7612 4.8257 1.0645 1.0940 1.0613 1.0937 1.0848 1.0845 1.0877 1.0880 1.0936 1.0922 1.0954 1.0965 1.1010 1.0984 1.1146 1.0640</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0002 0.0044 0.0138 0.0086 0.0097 0.0199 0.0450 0.0347 0.0857 0.1144 0.1651 0.1511 0.2064 0.2172 0.3644 0.3532 0.2628 0.2684 0.2741 0.4262 0.3608 0.4308 0.2722 0.8417 1.1795 1.4006 1.0112 0.5416 1.3482 0.5013 0.4717 1.0814 0.6638 0.7385 1.1052 0.5283 0.5305 1.4182 0.7088 0.8662 0.8728 0.7334 0.7933 0.7826 1.5266 2.8177 3.1959 0.7945 0.7940 0.7183 2.5150 1.4519 1.6272 1.4986 1.1265 1.1827 1.5634 2.3209 0.9070 0.8618 2.0258 0.9631 0.9845 1.3624 1.8577 1.2645 1.3067 1.3912 1.4412 8.1764 8.2263 1.4258 2.6451 2.7642 1.4057 2.7352 2.7662 8.9477 8.8728 9.1685 9.2523 14.0794 7.8085 5.6329 6.0996 5.9544 6.2278 6.2303 6.2345 6.2794 6.2930 6.3648 6.3754 6.4259 6.4431 6.5068 6.5040 6.7057 7.7288</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.1304 0.0470 0.1180 0.0540 0.2245 0.3262 0.7170 0.5870 0.2475 1.1322 0.2144 0.6927 0.6759 0.3423 4.3449 1.2391 0.0615 0.7042 0.2665 4.0377 16.8814 1.2201 51.2793 51.3918 13.1771 0.8481 23.3542 72.0275 10.9410 43.8066 65.2016 6.6585 34.3941 26.2651 1.3894 0.5030 0.1208 2.2023 1.3390 20.0610 24.4347 60.4478 0.5141 1.9512 78.4735 1.1469 7.0459 1.4798 0.1330 13.8426 2.4297 15.4410 3.7360 127.6181 3.4705 16.0064 16.0161 0.9758 0.1380 0.0046 0.6633 1.9889 0.6286 0.4440 11.1807 2.2884 5.0729 3.1923 0.3886 0.3348 0.5309 6.5342 0.2156 15.9724 22.5731 35.2261 12.3028 1.5747 1.2859 19.3118 2.1598 185.5676 20.7730 17.3213 3.3753 15.4996 11.2555 3.6730 1.2242 2.7703 4.9733 27.5085 32.4978 32.0310 30.2849 12.0686 12.6070 23.6711 29.0575</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        z3="-1.020154"/>
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                        z3="-0.910694"/>
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                        y3="1.029788"
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                        x3="-1.735809"
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                        z3="1.115865"/>
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                        id="a20"
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                        y3="-2.369354"
                        z3="1.049863"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.176182"
                        y3="-1.104295"
                        z3="2.075866"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.51123"
                        y3="1.38626"
                        z3="-1.905985"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.989704"
                        y3="0.914675"
                        z3="1.928025"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.854023"
                        y3="0.193979"
                        z3="2.055775"/>
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                        id="a25"
                        x3="2.044699"
                        y3="-0.853721"
                        z3="-1.902776"/>
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                        id="a26"
                        x3="-2.540209"
                        y3="-1.778015"
                        z3="1.071906"/>
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                        id="a27"
                        x3="-1.914906"
                        y3="3.433759"
                        z3="-1.759335"/>
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                        id="a28"
                        x3="3.292651"
                        y3="1.826113"
                        z3="2.140522"/>
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                        id="a29"
                        x3="-3.244857"
                        y3="2.234225"
                        z3="2.198795"/>
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                        id="a30"
                        x3="4.32249"
                        y3="0.114164"
                        z3="-1.717004"/>
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                        id="a31"
                        x3="-3.297203"
                        y3="3.880237"
                        z3="0.297764"/>
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                        id="a32"
                        x3="4.981186"
                        y3="1.447044"
                        z3="0.310521"/>
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                        id="a33"
                        x3="0.103002"
                        y3="-3.040846"
                        z3="-2.254569"/>
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                        id="a34"
                        x3="-2.713262"
                        y3="-4.234214"
                        z3="1.116537"/>
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                        id="a35"
                        x3="-0.850305"
                        y3="-4.386273"
                        z3="1.128016"/>
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               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H16O2/c1-2-13-17(16(18)19,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h2-12,18H,1,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,17,18,13,15,14,16,8,10,9,11,4,5,6,7,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:35OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s5;s6;s5;s6;s4;s8;s9;s10;s11;s13s15;s14s16;s12;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
